Gaussian 09 GINC-KIMIK2030 CBGUSER 000069147 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 216.1479999999999 0 1 AuxInfo=1/0/N:16,14,15,12,13,7,8,10,11,5,4,9,6,17,1,2,3/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,17.1/rA:27O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1s4s5;s4;s4;;s7s9;s8s9;s5;s5;s12;s13;s14s15;s2s3s9;s7;s8;s10;s11;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27962.inp" -scrdir="/scratch/" chk=000069147.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000069147 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 3 4 4 4 5 5 5 7 7 8 8 9 9 9 10 11 12 12 13 13 14 14 15 15 16 6 17 27 17 6 7 8 6 12 13 10 18 11 19 10 11 17 20 21 14 22 15 23 16 24 16 25 26 1.2407 1.3614 0.981 1.2354 1.4778 1.383 1.3831 1.4542 1.3948 1.3948 1.3949 1.0863 1.3949 1.0863 1.3948 1.3948 1.4542 1.0864 1.087 1.395 1.0855 1.3948 1.0867 1.3948 1.0861 1.3949 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 17 6 6 7 6 6 12 1 1 4 4 4 10 4 4 11 10 10 11 7 7 9 8 8 9 5 5 14 5 5 15 12 12 16 13 13 16 14 14 15 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 27 7 8 8 12 13 13 4 5 5 10 18 18 11 19 19 11 17 17 9 20 20 9 21 21 14 22 22 15 23 23 16 24 24 16 25 25 15 26 26 3 9 9 111.8327 119.1527 119.1389 121.7084 120.0091 119.9877 120.0033 120.3647 118.7001 120.9321 119.1435 121.2141 119.6424 119.144 121.2393 119.6167 119.9998 120.0113 119.9889 120.0045 117.5678 122.4278 119.9998 118.857 121.1433 120.0002 122.7285 117.2713 119.9969 121.6024 118.4007 119.9965 120.0382 119.9653 120.0047 120.0264 119.969 119.9984 119.9982 120.0034 122.0837 112.4817 125.4345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 27 27 7 7 8 8 6 6 8 8 6 6 7 7 12 12 13 13 6 6 13 13 6 6 12 12 4 4 18 18 4 4 19 19 11 11 17 17 10 10 17 17 10 10 11 11 5 5 22 22 5 5 23 23 12 12 24 24 13 13 25 25 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 6 6 6 6 7 7 7 7 8 8 8 8 6 6 6 6 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 3 9 1 5 1 5 10 18 10 18 11 19 11 19 1 4 1 4 14 22 14 22 15 23 15 23 9 20 9 20 9 21 9 21 7 20 7 20 8 21 8 21 2 3 2 3 16 24 16 24 16 25 16 25 15 26 15 26 14 26 14 26 -0.021 -179.9584 -90.6504 89.9901 89.3857 -89.9739 -179.9767 0.0536 -0.0137 -179.9835 179.9827 -0.0593 0.0197 179.9777 179.9853 -0.6447 -0.0025 179.3675 -179.983 0.003 0.0048 179.9908 179.9878 -0.0073 -0.0001 -179.9951 0.0044 -179.9884 179.9746 -0.0182 -0.0164 179.9749 -179.975 0.0162 -0.0014 179.991 -179.939 0.0534 0.0074 -179.9836 179.9451 -0.0459 -0.066 179.9991 179.9964 0.0615 -0.0096 179.9943 -179.9963 0.0076 0.0 179.9926 179.9952 -0.0121 0.0095 -179.9991 -179.9944 -0.003 -0.0047 -179.9961 -179.9974 0.0112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 143 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 39168 LenC2= 6632 LenP2D= 22311. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 7.05D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00415 0.01301 0.01510 0.01851 0.01916 0.02029 0.02122 0.02142 0.02148 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02160 0.02173 0.02202 0.02215 0.02257 0.02280 0.02673 0.03930 0.06039 0.11870 0.14483 0.15767 0.15933 0.15994 0.16000 0.16001 0.16024 0.16046 0.16128 0.21109 0.21921 0.21989 0.22107 0.22881 0.23455 0.23951 0.24561 0.24825 0.25032 0.27011 0.29669 0.30175 0.32428 0.35079 0.35157 0.35215 0.35244 0.35258 0.35263 0.35277 0.35340 0.35472 0.35935 0.39389 0.41508 0.42335 0.42368 0.42743 0.43509 0.45275 0.46370 0.46467 0.46516 0.46909 0.47122 0.48247 0.50609 0.51982 0.82785 0.86618 RFO step: Lambda=-3.91637908D-06. 1 2 3 0.00217286 0.00000493 0.00000000 0.00000418 0.00000352 0.00000352 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.40355 2.65582 1.87934 2.36995 2.84992 2.68619 2.68722 2.83627 2.68630 2.68724 2.66301 2.06806 2.65452 2.06830 2.67975 2.68475 2.81296 2.06594 2.06872 2.66889 2.06966 2.66101 2.06947 2.67262 2.07006 2.67772 2.06997 2.07074 1.89801 2.13956 2.06009 2.08139 2.14066 2.06013 2.08068 2.08157 2.09669 2.10493 2.10147 2.09350 2.08765 2.10320 2.06648 2.11347 2.09313 2.12719 2.06284 2.09314 2.10812 2.08192 2.09372 2.11660 2.07285 2.09853 2.09639 2.08763 2.10238 2.06610 2.11469 2.09677 2.09102 2.09538 2.09497 2.09378 2.09442 2.09274 2.09507 2.09534 2.12275 1.96437 2.19606 -0.00228 3.13842 -2.58418 0.55710 0.48631 -2.65559 3.07890 -0.02658 0.00924 -3.09625 -3.09712 0.03527 -0.02419 3.10821 -2.63734 0.50456 0.44081 -2.70047 3.08621 -0.01715 0.00878 -3.09459 -3.10377 0.03233 -0.02337 3.11273 0.01171 -3.12721 3.11731 -0.02161 0.01802 -3.12891 -3.11413 0.02213 -0.01800 3.12096 3.13075 -0.01348 0.00318 -3.13321 3.13787 0.00149 0.00380 -3.13874 -3.13076 0.00989 0.01099 -3.12532 3.11455 -0.02176 0.01815 -3.12872 -3.11780 0.01852 -0.01638 3.13363 3.11992 -0.01326 0.00184 3.13501 -3.13449 -0.00131 -0.00073 -0.00060 0.00013 0.00016 -0.00025 -0.00005 -0.00020 0.00038 0.00016 -0.00019 -0.00029 0.00003 -0.00018 0.00001 -0.00008 -0.00002 -0.00003 -0.00002 -0.00002 -0.00020 -0.00015 0.00004 -0.00006 -0.00011 -0.00002 -0.00024 -0.00004 -0.00003 -0.00006 -0.00018 0.00004 0.00014 0.00018 -0.00014 -0.00004 -0.00030 0.00017 0.00013 -0.00004 -0.00006 0.00009 -0.00005 0.00000 0.00005 0.00015 -0.00004 -0.00011 -0.00010 0.00013 -0.00004 -0.00011 0.00014 -0.00003 -0.00003 -0.00015 0.00019 0.00001 -0.00010 0.00009 0.00002 0.00003 -0.00005 -0.00002 0.00003 -0.00001 0.00005 -0.00004 -0.00001 0.00006 -0.00002 -0.00003 -0.00005 0.00003 0.00012 -0.00008 0.00009 -0.00011 -0.00002 -0.00005 0.00002 -0.00002 0.00003 0.00003 -0.00002 -0.00001 -0.00009 0.00011 -0.00012 0.00009 -0.00005 -0.00004 -0.00002 -0.00001 0.00003 0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00004 0.00002 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00003 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 -0.00007 0.00001 -0.00006 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00005 -0.00103 0.00018 0.00036 -0.00048 0.00004 0.00005 0.00021 0.00005 0.00030 -0.00056 0.00010 -0.00040 -0.00001 -0.00006 -0.00003 -0.00009 -0.00002 -0.00005 -0.00030 -0.00012 -0.00020 -0.00013 -0.00023 0.00001 -0.00017 -0.00006 -0.00009 -0.00006 0.00007 -0.00020 0.00007 0.00100 -0.00075 -0.00018 -0.00083 0.00062 0.00016 0.00000 -0.00029 0.00029 0.00007 -0.00023 0.00016 0.00048 -0.00021 -0.00027 -0.00024 0.00061 -0.00037 -0.00039 0.00064 -0.00026 -0.00004 -0.00056 0.00058 0.00009 -0.00107 0.00098 0.00017 -0.00001 -0.00016 -0.00006 0.00002 0.00004 0.00003 -0.00020 0.00017 0.00047 -0.00001 -0.00048 -0.00094 0.00067 0.00189 0.00052 0.00157 0.00020 -0.00029 -0.00030 0.00004 0.00003 0.00021 -0.00001 -0.00010 -0.00031 -0.00757 -0.00621 -0.00612 -0.00476 0.00126 0.00172 -0.00020 0.00026 -0.00072 -0.00077 0.00072 0.00067 -0.00010 0.00028 -0.00010 0.00029 0.00019 0.00015 0.00042 0.00038 0.00020 -0.00018 0.00001 -0.00037 -0.00024 -0.00021 -0.00006 -0.00003 -0.00037 0.00132 -0.00056 0.00113 -0.00030 -0.00037 -0.00079 -0.00086 -0.00074 -0.00058 -0.00069 -0.00053 0.00029 0.00009 0.00035 0.00016 0.00023 0.00043 0.00007 0.00027 -0.00107 -0.00096 0.00015 0.00007 -0.00005 -0.00016 -0.00042 0.00081 0.00039 -0.00059 -0.00009 0.00003 0.00003 0.00008 -0.00015 0.00006 0.00036 -0.00004 -0.00005 -0.00026 -0.00034 0.00025 0.00002 -0.00002 -0.00005 -0.00044 -0.00003 -0.00003 0.00006 -0.00096 0.00060 0.00027 -0.00016 -0.00016 0.00016 -0.00008 -0.00008 0.00015 -0.00001 -0.00043 0.00049 -0.00018 -0.00002 0.00021 0.00014 0.00014 -0.00029 -0.00018 0.00048 -0.00030 -0.00005 0.00050 -0.00045 -0.00018 -0.00087 0.00107 -0.00005 0.00005 0.00000 -0.00007 0.00019 -0.00012 -0.00012 0.00017 -0.00006 0.00023 -0.00006 -0.00017 -0.00038 0.00032 0.00007 0.00010 -0.00072 0.00311 -0.00042 0.00176 -0.00177 -0.00082 -0.00236 0.00053 -0.00100 0.00054 0.00158 -0.00081 0.00023 0.00337 0.00693 0.00053 0.00409 -0.00295 -0.00356 -0.00006 -0.00067 0.00212 0.00191 -0.00063 -0.00085 -0.00027 0.00019 0.00124 0.00170 0.00083 0.00041 -0.00024 -0.00066 0.00028 -0.00017 0.00091 0.00046 -0.00056 -0.00015 -0.00116 -0.00075 -0.00246 -0.00332 -0.00185 -0.00271 0.00041 0.00104 0.00097 0.00161 0.00098 0.00086 0.00120 0.00108 -0.00007 0.00018 -0.00070 -0.00046 -0.00063 -0.00087 -0.00051 -0.00075 -0.00102 -0.00199 0.00033 0.00043 -0.00053 -0.00012 -0.00037 0.00103 0.00044 -0.00030 -0.00066 0.00013 -0.00037 0.00006 -0.00021 0.00003 0.00027 -0.00006 -0.00011 -0.00057 -0.00046 0.00005 -0.00011 -0.00025 -0.00004 -0.00061 -0.00009 -0.00011 0.00000 -0.00088 0.00042 0.00035 0.00084 -0.00090 -0.00001 -0.00090 0.00055 0.00033 -0.00002 -0.00072 0.00078 -0.00012 -0.00025 0.00037 0.00063 -0.00007 -0.00056 -0.00042 0.00109 -0.00067 -0.00044 0.00115 -0.00071 -0.00022 -0.00144 0.00166 0.00004 -0.00102 0.00098 0.00011 0.00017 -0.00028 -0.00018 0.00019 -0.00001 0.00026 -0.00026 0.00000 0.00009 0.00032 -0.00041 -0.00084 -0.00005 0.00499 0.00011 0.00333 -0.00155 -0.00111 -0.00266 0.00058 -0.00098 0.00076 0.00158 -0.00091 -0.00009 -0.00420 0.00073 -0.00559 -0.00066 -0.00170 -0.00184 -0.00026 -0.00040 0.00140 0.00113 0.00009 -0.00017 -0.00037 0.00047 0.00115 0.00199 0.00102 0.00056 0.00018 -0.00028 0.00048 -0.00035 0.00092 0.00009 -0.00080 -0.00036 -0.00123 -0.00079 -0.00283 -0.00201 -0.00240 -0.00158 0.00010 0.00067 0.00018 0.00075 0.00024 0.00028 0.00051 0.00055 0.00022 0.00027 -0.00035 -0.00031 -0.00039 -0.00044 -0.00044 -0.00048 2.40253 2.65383 1.87967 2.37038 2.84939 2.68608 2.68685 2.83730 2.68675 2.68694 2.66236 2.06820 2.65415 2.06836 2.67954 2.68478 2.81323 2.06588 2.06862 2.66832 2.06920 2.66106 2.06936 2.67237 2.07002 2.67711 2.06988 2.07063 1.89801 2.13868 2.06051 2.08174 2.14150 2.05923 2.08067 2.08067 2.09724 2.10526 2.10145 2.09279 2.08843 2.10309 2.06623 2.11384 2.09376 2.12712 2.06228 2.09272 2.10921 2.08125 2.09328 2.11775 2.07214 2.09832 2.09496 2.08929 2.10242 2.06508 2.11567 2.09688 2.09119 2.09510 2.09480 2.09397 2.09440 2.09300 2.09481 2.09534 2.12284 1.96468 2.19566 -0.00312 3.13837 -2.57919 0.55722 0.48964 -2.65714 3.07779 -0.02925 0.00981 -3.09722 -3.09637 0.03685 -0.02509 3.10813 -2.64155 0.50528 0.43522 -2.70114 3.08452 -0.01899 0.00851 -3.09499 -3.10237 0.03347 -0.02328 3.11256 0.01134 -3.12674 3.11846 -0.01962 0.01904 -3.12836 -3.11395 0.02184 -0.01753 3.12061 3.13167 -0.01338 0.00238 -3.13357 3.13665 0.00070 0.00096 -3.14074 -3.13316 0.00832 0.01109 -3.12464 3.11472 -0.02101 0.01838 -3.12844 -3.11729 0.01907 -0.01616 3.13389 3.11957 -0.01357 0.00144 3.13457 -3.13492 -0.00179 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000733 0.000125 0.009870 0.002170 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.822005e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 3 4 4 4 5 5 5 7 7 8 8 9 9 9 10 11 12 12 13 13 14 14 15 15 16 6 17 27 17 6 7 8 6 12 13 10 18 11 19 10 11 17 20 21 14 22 15 23 16 24 16 25 26 1.2719 1.4054 0.9945 1.2541 1.5081 1.4215 1.422 1.5009 1.4215 1.422 1.4092 1.0944 1.4047 1.0945 1.4181 1.4207 1.4886 1.0932 1.0947 1.4123 1.0952 1.4081 1.0951 1.4143 1.0954 1.417 1.0954 1.0958 -DE/DX = -0.0007|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 17 6 6 7 6 6 12 1 1 4 4 4 10 4 4 11 10 10 11 7 7 9 8 8 9 5 5 14 5 5 15 12 12 16 13 13 16 14 14 15 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 27 7 8 8 12 13 13 4 5 5 10 18 18 11 19 19 11 17 17 9 20 20 9 21 21 14 22 22 15 23 23 16 24 24 16 25 25 15 26 26 3 9 9 108.7479 122.5875 118.0342 119.2548 122.6509 118.0368 119.2141 119.2652 120.1314 120.6034 120.4053 119.9489 119.6137 120.5046 118.4005 121.0927 119.9277 121.8791 118.192 119.9281 120.7864 119.2853 119.9615 121.2725 118.7654 120.237 120.1145 119.6125 120.4577 118.3788 121.1627 120.1363 119.8067 120.0563 120.0331 119.965 120.0013 119.9054 120.0385 120.0544 121.6248 112.55 125.8252 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 27 27 7 7 8 8 6 6 8 8 6 6 7 7 12 12 13 13 6 6 13 13 6 6 12 12 4 4 18 18 4 4 19 19 11 11 17 17 10 10 17 17 10 10 11 11 5 5 22 22 5 5 23 23 12 12 24 24 13 13 25 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 17 17 6 6 6 6 7 7 7 7 8 8 8 8 6 6 6 6 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 3 9 1 5 1 5 10 18 10 18 11 19 11 19 1 4 1 4 14 22 14 22 15 23 15 23 9 20 9 20 9 21 9 21 7 20 7 20 8 21 8 21 2 3 2 3 16 24 16 24 16 25 16 25 15 26 15 26 14 26 14 -0.1306 179.818 -148.0628 31.9197 27.8637 -152.1538 176.4079 -1.5231 0.5291 -177.4018 -177.452 2.0211 -1.3857 178.0873 -151.1087 28.909 25.2565 -154.7258 176.8269 -0.9828 0.5028 -177.3069 -177.8329 1.8525 -1.3392 178.3463 0.6708 -179.1762 178.6087 -1.2383 1.0323 -179.2736 -178.4264 1.2677 -1.0316 178.8177 179.3785 -0.7722 0.1821 -179.5196 179.787 0.0853 0.2176 -179.8364 -179.3791 0.5669 0.6296 -179.0676 178.4503 -1.2469 1.0396 -179.2623 -178.637 1.0611 -0.9385 179.5436 178.758 -0.76 0.1052 179.6231 -179.5928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1479999999999 AuxInfo=1/0/N:16,14,15,12,13,7,8,10,11,5,4,9,6,17,1,2,3/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,17.1/rA:27O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1s4s5;s4;s4;;s7s9;s8s9;s5;s5;s12;s13;s14s15;s2s3s9;s7;s8;s10;s11;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.044443 0.000000 7.191212 2.272929 0.000000 2.361523 4.904784 5.037815 0.000000 2.320923 7.187691 7.338531 2.551014 0.000000 1.240680 6.344532 6.492478 1.477789 1.454165 0.000000 3.217965 4.067541 4.803660 1.383040 3.379114 2.467373 0.000000 3.208935 4.756166 4.267279 1.383099 3.378839 2.467248 2.415899 0.000000 4.987314 2.341350 2.392491 2.765882 5.144387 4.243670 2.415948 2.415938 0.000000 4.478085 2.672835 3.623415 2.395295 4.631381 3.746358 1.394865 2.789599 1.394768 0.000000 4.471642 3.635905 2.874648 2.395406 4.631285 3.746350 2.789671 1.394928 1.394760 2.415800 0.000000 3.580646 6.868507 7.011787 2.912016 1.394793 2.467561 3.527673 3.536636 4.968610 4.537048 4.544153 0.000000 2.749703 8.544795 8.699901 3.821265 1.394762 2.467269 4.628616 4.621371 6.501788 5.945224 5.939681 2.415865 0.000000 4.736208 8.002725 8.143348 4.306800 2.416026 3.746689 4.845437 4.852022 6.222606 5.798131 5.803772 1.394990 2.789743 0.000000 4.143680 9.480450 9.635090 4.966823 2.415836 3.746331 5.697070 5.691188 7.503679 6.955412 6.950706 2.789585 1.394849 2.415874 0.000000 4.960417 9.240906 9.388718 5.161667 2.789699 4.243864 5.786541 5.786387 7.384391 6.893072 6.893070 2.415953 2.416027 1.394761 1.394872 0.000000 6.415002 1.361360 1.235416 4.220056 6.564860 5.697845 3.746613 3.746446 1.454175 2.467576 2.467291 6.273091 7.934834 7.448045 8.892768 8.679715 0.000000 3.294294 4.690533 5.746064 2.156373 3.430295 2.690283 1.086272 3.402711 3.397900 2.150449 3.875928 3.673786 4.505526 4.874530 5.528389 5.682797 4.616155 0.000000 3.278945 5.729247 4.934117 2.156674 3.430253 2.690487 3.402854 1.086256 3.397709 3.875838 2.150216 3.689477 4.492717 4.886544 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81504 -18.76332 -18.75956 -10.03803 -9.99089 -9.93212 -9.92941 -9.92382 -9.92379 -9.92304 -9.92246 -9.92223 -9.92167 -9.92145 -9.91904 -9.91882 -9.91802 -1.03730 -0.97328 -0.94757 -0.81681 -0.80534 -0.73946 -0.71011 -0.70372 -0.69786 -0.64119 -0.59542 -0.57766 -0.56621 -0.55389 -0.52142 -0.50213 -0.48088 -0.44576 -0.43896 -0.42383 -0.41826 -0.41626 -0.40753 -0.40659 -0.39710 -0.39253 -0.38250 -0.37002 -0.35164 -0.34576 -0.33910 -0.33285 -0.32664 -0.31877 -0.31583 -0.28363 -0.25378 -0.25206 -0.24625 -0.24512 -0.23601 -0.20776 -0.10306 -0.09237 -0.05868 -0.04767 -0.00785 0.00206 0.03859 0.08025 0.08945 0.10200 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2.829903 1.408143 2.450791 0.000000 5.061505 9.285917 10.088116 5.305961 2.838263 4.337467 5.358586 6.585063 7.694998 6.646747 7.664443 2.449593 2.447049 1.414290 1.416990 0.000000 6.495730 1.405401 1.254125 4.324173 6.774083 5.829621 3.824774 3.791956 1.488552 2.540924 2.496473 6.710058 8.073809 7.947009 9.120363 9.066962 0.000000 3.970510 4.823017 5.845802 2.184366 2.828424 2.798853 1.094373 3.446596 3.437383 2.169715 3.924080 2.718460 3.936095 3.763174 4.708695 4.638860 4.707420 0.000000 2.554172 5.839639 4.988637 2.168086 4.090388 2.677175 3.436095 1.094497 3.446641 3.923780 2.181537 4.772448 5.099816 6.155512 6.412117 6.863461 4.676410 4.339299 0.000000 5.765686 2.409433 4.009851 3.451683 5.187935 4.746711 2.181319 3.922805 2.173195 1.093249 3.443417 4.914385 6.400026 5.935827 7.204030 7.003950 2.756564 2.509671 5.016761 0.000000 4.925463 4.054955 2.570073 3.454156 5.985078 4.695049 3.924536 2.183615 2.171108 3.440771 1.094722 6.293454 7.194215 7.683380 8.433501 8.649907 2.674062 5.018525 2.538303 4.334100 0.000000 3.988163 6.216885 6.860889 2.804851 2.186896 2.798788 2.702572 3.902557 4.603841 3.737438 4.670284 1.095215 3.448155 2.173193 3.924730 3.438831 5.894989 2.475388 4.469675 4.235785 5.637346 0.000000 2.544725 8.937266 9.198461 4.107667 2.168358 2.672786 4.801804 5.110876 6.888353 6.184879 6.426812 3.436266 1.095115 3.921639 2.185887 3.447545 8.366388 4.501152 5.041630 6.882327 7.272212 4.341918 0.000000 5.777170 8.247202 9.205111 5.162626 3.448102 4.735645 4.903386 6.359108 6.967244 5.913631 7.158785 2.175466 3.922199 1.095430 3.444141 2.179926 8.169716 4.245453 6.837642 6.117971 8.133204 2.498095 5.016807 0.000000 4.913597 10.460716 11.073391 5.986566 3.448300 4.678942 6.317152 7.183738 8.661887 7.706509 8.428710 3.925284 2.173373 3.443364 1.095382 2.181725 10.111970 5.673721 7.247269 8.181362 9.361148 5.020084 2.522031 4.349441 0.000000 6.130993 10.168602 11.071507 6.379150 3.934051 5.433102 6.352712 7.662760 8.689222 7.595311 8.714936 3.442087 3.439490 2.180033 2.182634 1.095790 10.026668 5.571315 7.946679 7.867667 9.705090 4.342336 4.355460 2.511502 2.513497 0.000000 8.273916 0.994502 2.385983 6.002614 8.256521 7.495861 5.177660 5.687489 3.261463 3.768846 4.449084 8.011233 9.541963 9.095858 10.460012 10.261264 1.965356 5.813536 6.620292 3.372264 4.598416 7.159322 9.915591 9.162146 11.455034 11.131971 0.000000 1.2557967 0.2055562 0.1832700 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 184 184 184 184 184 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 39168 LenC2= 6585 LenP2D= 22018. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 7.26D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 185 185 185 185 185 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -763.885879205659 -763.977487669939 -0.091608464279 -764.047346543700 -0.069858873761 -763.603043634078 0.444302909621 -764.150659128209 -0.547615494131 -764.183884874891 -0.033225746682 -764.185019294667 -0.001134419775 -764.185088308061 -0.000069013394 -764.185114851285 -0.000026543224 -764.185117416047 -0.000002564763 -764.185022191738 0.000095224309 -764.185022284057 -0.000000092319 -764.185022358946 -0.000000074889 -764.185022471283 -0.000000112337 -764.185022483585 -0.000000012303 -764.185022484120 -0.000000000535 -764.185022484159 -0.000000000040 -764.185022484153 0.000000000007 -764.185022484 18 7.616870875752e+02 -3.909666027893e+03 1.320737361690e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.02692152e-01 -1.25046558e+00 -5.86237999e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.000736956 0.046606243 -0.000898171 0.002710350 -0.001513709 -0.030677544 0.018494458 -0.005620870 0.027368777 -0.020820634 0.002207116 -0.000972381 0.007825083 -0.009573610 -0.000292150 -0.003862917 -0.002790402 0.001093608 0.008895281 -0.003145645 -0.015643099 0.009959501 -0.002852473 0.017207239 0.001535936 -0.000577877 -0.005057506 -0.007313366 0.002832989 -0.019261309 -0.001750920 0.001610299 0.017667746 0.003121665 -0.018527235 0.000175930 -0.018712372 0.008796390 -0.000132276 0.002286701 -0.010911413 0.000130736 -0.007652760 0.007146475 -0.000042222 -0.009023018 -0.010583559 0.000086061 -0.003831024 0.001090526 0.005048690 -0.003901286 0.001131647 -0.004201313 -0.003865291 0.001270314 0.004093355 0.007293381 -0.002265324 -0.000493024 0.006496936 -0.001960593 0.002218497 0.007912701 0.002898148 -0.000008873 0.005059412 0.006182512 -0.000067144 0.001163790 -0.006202118 0.000076534 -0.005804134 0.002265923 -0.000014631 -0.005093960 -0.004556419 0.000057600 0.009613441 -0.002957335 0.002536870 0.046606243 0.010044943 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -764.205690927180 -764.206109449728 -0.000418522547 -764.206101986479 0.000007463249 -764.206112764465 -0.000010777986 -764.206101121107 0.000011643358 -764.206098947539 0.000002173568 -764.206101642773 -0.000002695234 -764.206101635550 0.000000007223 -764.206101695754 -0.000000060204 -764.206101699545 -0.000000003791 -764.206101699873 -0.000000000328 -764.206101699892 -0.000000000019 -764.206101699890 0.000000000002 -764.206101700 13 7.604762838349e+02 -3.864725637670e+03 1.298983508156e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.819285 -18.774654 -18.762421 -10.047709 -9.999390 -9.946159 -9.940596 -9.932940 -9.932631 -9.932434 -9.930295 -9.928211 -9.927864 -9.927604 -9.925172 -9.923618 -9.922580 -1.024341 -0.956052 -0.943982 -0.806551 -0.794821 -0.730181 -0.704691 -0.698211 -0.692768 -0.633501 -0.591148 -0.570208 -0.561383 -0.551455 -0.516897 -0.494854 -0.475056 -0.442550 -0.434913 -0.422301 -0.416577 -0.409537 -0.409078 -0.403635 -0.396277 -0.391034 -0.378881 -0.367182 -0.355975 -0.344739 -0.341341 -0.330185 -0.326660 -0.316325 -0.314204 -0.285117 -0.252671 -0.251693 -0.245878 -0.244336 -0.243205 -0.212411 -0.123040 -0.085796 -0.061988 -0.052602 -0.033595 0.010912 0.031619 0.079505 0.084779 0.088897 0.100927 0.117049 0.124657 0.132453 0.138745 0.139126 0.143238 0.147671 0.151836 0.173102 0.175355 0.192851 0.197572 0.204726 0.215570 0.219598 0.230896 0.235750 0.248082 0.260012 0.263069 0.271613 0.279279 0.286541 0.304111 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6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13256 0.85913 0.97653 0.87723 1.33958 1.03642 0.98116 0.44267 0.25677 0.31527 1.13236 0.85938 0.95270 0.89257 1.09388 1.21799 1.13352 0.31664 0.46588 0.37447 1.13254 0.85915 0.97679 0.85747 1.16622 1.06718 1.13840 0.30792 0.38280 0.35376 1.17440 0.81386 0.75655 0.46135 0.90585 0.80229 0.88421 -0.09094 0.12972 -0.15117 1.17436 0.81388 0.75323 0.45590 0.90156 0.90910 0.79409 -0.09240 -0.21176 0.20754 1.17459 0.81369 0.78722 0.40936 0.93096 0.81380 0.73095 0.06361 0.09675 0.16881 1.17439 0.81394 0.75247 0.57186 0.93639 0.78111 0.89286 0.10364 0.20466 0.12915 1.17439 0.81398 0.75432 0.56977 0.91708 0.78662 0.90378 0.03356 0.20216 0.19990 1.17436 0.81396 0.75712 0.44774 0.88380 0.82301 0.90082 -0.08171 0.13667 -0.10817 1.17440 0.81399 0.75340 0.57388 0.91757 0.78484 0.90428 0.01835 0.21550 0.17710 1.17440 0.81397 0.75339 0.58327 0.94380 0.77677 0.88518 0.11796 0.18376 0.12204 1.17440 0.81397 0.75447 0.56630 0.93372 0.91365 0.75766 0.17052 0.05299 0.22794 1.17441 0.81400 0.75582 0.56155 0.89698 0.95537 0.74959 0.04976 0.20009 0.19892 1.17441 0.81414 0.75526 0.52604 0.90036 0.93845 0.76731 -0.02595 0.15894 0.22620 1.17441 0.81413 0.75507 0.53545 0.92760 0.91166 0.76656 0.13956 -0.01981 0.22565 1.17445 0.81413 0.75893 0.53759 0.91998 0.91791 0.75420 0.09722 0.02530 0.22794 1.17464 0.81385 0.80678 0.23808 0.92751 0.73961 0.77277 0.14159 0.16003 0.11217 0.51430 0.21313 0.51007 0.21293 0.51095 0.21086 0.50958 0.21491 0.51510 0.21921 0.51079 0.21612 0.51519 0.25092 0.51508 0.24974 0.51514 0.24951 0.47175 0.14075 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O C C C C C C C C C C C C C C H H H H H H H H H H -0.217330 -0.439402 -0.242225 0.313884 0.294483 0.010275 -0.360468 -0.355551 0.252411 -0.333290 -0.354544 -0.365614 -0.356481 -0.235171 -0.230278 -0.227645 0.112973 0.272575 0.277001 0.278182 0.275519 0.265688 0.273083 0.233893 0.235182 0.235352 0.387498 0.00000 -6.27363837e-01 -1.25889022e+00 -1.06910443e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5946 -3.1998 -2.7174 4.4906 -89.0180 -97.4564 -98.4896 0.8159 -2.2147 0.2288 5.9700 -2.4684 -3.5016 0.8159 -2.2147 0.2288 -84.1993 -19.0915 -12.9496 -4.0304 -39.7304 -88.3825 21.8585 0.8739 -16.9225 10.2347 -5572.5044 -712.1310 -497.3943 -315.1749 -311.7862 -74.1429 -187.1679 -21.0677 -167.9553 -1035.6241 -1103.3477 -216.0703 7.6389 25.0655 -33.1689 0 -764.2061017 7.713E-9 2.094E-4 4.4385464,-1.8352146,-2.6033317,0.6066329,-1.6465927,0.1701366 C01 [X(C14H10O3)] -0.6273638 -1.2588902 -1.0691044 @ 0.000337140 -0.000468861 -0.000531284 -0.000300752 0.000219472 0.000518646 0.000092734 0.000019697 0.000141610 0.000111117 0.000183946 0.000218016 -0.000240167 0.000029641 -0.000305055 0.000034511 0.000439208 0.000791035 0.000258644 0.000112346 -0.000114360 0.000005899 -0.000036121 -0.000208616 -0.000228853 -0.000034212 -0.000026358 -0.000243259 -0.000060932 0.000009680 -0.000081314 0.000062953 0.000177680 -0.000162435 -0.000553290 -0.000122939 0.000097271 0.000004533 0.000001174 0.000052821 0.000208795 0.000036249 -0.000056845 -0.000231394 -0.000010101 0.000062459 0.000189334 0.000066028 0.000061719 -0.000172959 -0.000694335 -0.000081497 -0.000041728 0.000053953 -0.000021332 -0.000006516 0.000002127 0.000075219 0.000041150 0.000023549 0.000042593 -0.000059517 -0.000054193 -0.000056763 0.000220138 -0.000020230 0.000095410 -0.000051429 0.000018369 -0.000045899 0.000011558 0.000020613 0.000028915 -0.000030286 -0.000018487 0.000032501 0.000007521 0.000016830 0.000130165 -0.000003047 0.000010398 216.1479999999999 AuxInfo=1/0/N:16,14,15,12,13,7,8,10,11,5,4,9,6,17,1,2,3/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,17.1/rA:27O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1s4s5;s4;s4;;s7s9;s8s9;s5;s5;s12;s13;s14s15;s2s3s9;s7;s8;s10;s11;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000069147 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C14H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 216.1479999999999 0 1 AuxInfo=1/0/N:16,14,15,12,13,7,8,10,11,5,4,9,6,17,1,2,3/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,17.1/rA:27O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1s4s5;s4;s4;;s7s9;s8s9;s5;s5;s12;s13;s14s15;s2s3s9;s7;s8;s10;s11;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-500.inp" -scrdir="/scratch/" chk=000069147-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000069147 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000762 0.000212 0.030447 0.008471 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.047241e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1041.0597520931 190 448 190 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1479999999999 AuxInfo=1/0/N:16,14,15,12,13,7,8,10,11,5,4,9,6,17,1,2,3/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,17.1/rA:27O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1s4s5;s4;s4;;s7s9;s8s9;s5;s5;s12;s13;s14s15;s2s3s9;s7;s8;s10;s11;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.357098 0.000000 7.117136 2.323012 0.000000 2.401574 5.057310 5.140815 0.000000 2.405616 7.271672 7.682475 2.613763 0.000000 1.271905 6.539529 6.610453 1.508113 1.500892 0.000000 3.647585 4.187194 4.889328 1.421472 3.115277 2.569858 0.000000 2.859062 4.853691 4.306882 1.422017 3.841686 2.512452 2.453236 0.000000 5.049881 2.407378 2.444173 2.836160 5.307326 4.342364 2.447603 2.446427 0.000000 4.808361 2.778014 3.709838 2.456438 4.508610 3.854738 1.409207 2.829758 1.418062 0.000000 4.239504 3.712931 2.903364 2.454236 5.033597 3.813577 2.830039 1.404714 1.420709 2.457552 0.000000 3.659891 7.041951 7.688653 3.100373 1.421531 2.564297 3.163653 4.338929 5.340324 4.408872 5.308637 0.000000 2.858609 8.551764 8.977821 3.851396 1.422024 2.506242 4.364595 5.014330 6.600045 5.773791 6.276590 2.452783 0.000000 4.822643 8.139982 8.968787 4.499103 2.457115 3.850100 4.416649 5.750949 6.634114 5.599804 6.695533 1.412318 2.826896 0.000000 4.247204 9.467303 10.089377 5.041593 2.456640 3.809861 5.335093 6.273274 7.677752 6.718764 7.481851 2.829903 1.408143 2.450791 0.000000 5.061505 9.285917 10.088116 5.305961 2.838262 4.337467 5.358586 6.585063 7.694998 6.646747 7.664443 2.449593 2.447048 1.414291 1.416989 0.000000 6.495730 1.405401 1.254125 4.324173 6.774084 5.829621 3.824774 3.791956 1.488552 2.540924 2.496473 6.710059 8.073810 7.947009 9.120364 9.066963 0.000000 3.970509 4.823018 5.845802 2.184365 2.828424 2.798853 1.094372 3.446595 3.437383 2.169715 3.924079 2.718460 3.936095 3.763174 4.708695 4.638860 4.707421 0.000000 2.554172 5.839639 4.988636 2.168086 4.090389 2.677174 3.436095 1.094497 3.446641 3.923780 2.181537 4.772447 5.099816 6.155512 6.412117 6.863460 4.676410 4.339299 0.000000 5.765685 2.409433 4.009851 3.451682 5.187935 4.746710 2.181318 3.922804 2.173194 1.093249 3.443417 4.914385 6.400025 5.935827 7.204029 7.003950 2.756564 2.509670 5.016760 0.000000 4.925463 4.054956 2.570073 3.454156 5.985079 4.695049 3.924537 2.183616 2.171108 3.440771 1.094722 6.293454 7.194216 7.683381 8.433501 8.649908 2.674063 5.018525 2.538303 4.334100 0.000000 3.988163 6.216885 6.860888 2.804850 2.186897 2.798789 2.702572 3.902557 4.603841 3.737438 4.670283 1.095215 3.448155 2.173194 3.924730 3.438831 5.894989 2.475388 4.469674 4.235785 5.637346 0.000000 2.544724 8.937267 9.198461 4.107667 2.168358 2.672786 4.801804 5.110876 6.888353 6.184879 6.426812 3.436266 1.095116 3.921639 2.185888 3.447545 8.366388 4.501152 5.041630 6.882326 7.272212 4.341918 0.000000 5.777169 8.247202 9.205111 5.162626 3.448102 4.735645 4.903385 6.359107 6.967243 5.913631 7.158785 2.175466 3.922198 1.095430 3.444141 2.179926 8.169716 4.245453 6.837641 6.117971 8.133204 2.498095 5.016807 0.000000 4.913597 10.460716 11.073391 5.986567 3.448300 4.678942 6.317152 7.183738 8.661887 7.706509 8.428710 3.925284 2.173372 3.443364 1.095382 2.181725 10.111971 5.673721 7.247269 8.181362 9.361148 5.020084 2.522032 4.349441 0.000000 6.130993 10.168602 11.071507 6.379150 3.934051 5.433103 6.352712 7.662760 8.689222 7.595312 8.714936 3.442087 3.439490 2.180033 2.182634 1.095791 10.026668 5.571316 7.946679 7.867667 9.705090 4.342336 4.355461 2.511502 2.513497 0.000000 8.273916 0.994502 2.385983 6.002615 8.256522 7.495861 5.177661 5.687490 3.261464 3.768846 4.449084 8.011234 9.541964 9.095859 10.460012 10.261264 1.965355 5.813537 6.620292 3.372265 4.598416 7.159322 9.915592 9.162147 11.455034 11.131972 0.000000 C14H10O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1479999999999 AuxInfo=1/0/N:16,14,15,12,13,7,8,10,11,5,4,9,6,17,1,2,3/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,17.1/rA:27O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1s4s5;s4;s4;;s7s9;s8s9;s5;s5;s12;s13;s14s15;s2s3s9;s7;s8;s10;s11;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2557968 0.2055562 0.1832700 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 39168 LenC2= 6585 LenP2D= 22018. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 7.26D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 185 185 185 185 185 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -763.914825544221 -763.996119255529 -0.081293711308 -764.042199054073 -0.046079798544 -763.645844691598 0.396354362475 -764.180174754870 -0.534330063272 -764.203129105842 -0.022954350972 -764.205724828017 -0.002595722175 -764.205955542185 -0.000230714168 -764.205994140707 -0.000038598522 -764.205999153389 -0.000005012682 -764.206096598627 -0.000097445238 -764.206096542900 0.000000055727 -764.206096827053 -0.000000284153 -764.206096915243 -0.000000088190 -764.206096938886 -0.000000023643 -764.206096940212 -0.000000001326 -764.206096940351 -0.000000000139 -764.206096940371 -0.000000000020 -764.206096940354 0.000000000017 -764.206096940 19 7.604763283599e+02 -3.864725782581e+03 1.298983605188e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 939524096 MDV= 774765016 LenX= 774765016 LenY= 774728475 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121601. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.20D-15 1.19D-09 XBig12= 5.89D+02 1.58D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.20D-15 1.19D-09 XBig12= 1.56D+02 2.34D+00. 81 vectors produced by pass 2 Test12= 9.20D-15 1.19D-09 XBig12= 7.39D-01 1.34D-01. 81 vectors produced by pass 3 Test12= 9.20D-15 1.19D-09 XBig12= 5.92D-04 3.36D-03. 71 vectors produced by pass 4 Test12= 9.20D-15 1.19D-09 XBig12= 1.10D-07 4.07D-05. 9 vectors produced by pass 5 Test12= 9.20D-15 1.19D-09 XBig12= 8.15D-12 2.85D-07. 3 vectors produced by pass 6 Test12= 9.20D-15 1.19D-09 XBig12= 2.80D-15 5.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 407 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.897 4.881 155.858 13.508 0.451 82.470 450.469 9.984 372.858 44.748 4.251 149.182 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1449.600S Sat Jun 3 14:41:11 2017 -18.81929 -18.77466 -18.76241 -10.04771 -9.99939 -9.94615 -9.94059 -9.93294 -9.93263 -9.93243 -9.93029 -9.92821 -9.92787 -9.92760 -9.92517 -9.92362 -9.92258 -1.02434 -0.95605 -0.94398 -0.80655 -0.79482 -0.73018 -0.70469 -0.69821 -0.69277 -0.63350 -0.59115 -0.57021 -0.56138 -0.55146 -0.51690 -0.49485 -0.47506 -0.44255 -0.43491 -0.42230 -0.41658 -0.40954 -0.40908 -0.40364 -0.39627 -0.39103 -0.37888 -0.36718 -0.35597 -0.34474 -0.34134 -0.33019 -0.32666 -0.31632 -0.31420 -0.28512 -0.25267 -0.25169 -0.24588 -0.24433 -0.24321 -0.21241 -0.12304 -0.08579 -0.06199 -0.05260 -0.03359 0.01091 0.03162 0.07950 0.08477 0.08889 0.10092 0.11705 0.12465 0.13245 0.13875 0.13913 0.14324 0.14767 0.15183 0.17310 0.17536 0.19286 0.19758 0.20473 0.21557 0.21961 0.23088 0.23575 0.24810 0.26000 0.26307 0.27162 0.27927 0.28651 0.30412 0.31232 0.31595 0.31917 0.32752 0.32971 0.34103 0.35151 0.35500 0.36199 0.36350 0.36737 0.37477 0.37909 0.37965 0.39104 0.39606 0.40176 0.40786 0.41509 0.41935 0.42246 0.43333 0.44470 0.45326 0.46145 0.47597 0.48726 0.49765 0.51357 0.52481 0.53415 0.55838 0.58327 0.59025 0.60447 0.60771 0.61702 0.63298 0.64279 0.64732 0.66086 0.66267 0.68322 0.68936 0.71986 0.77585 0.78663 0.79287 0.80898 0.82209 0.83039 0.84864 0.88965 0.89626 0.90576 0.92304 0.93900 0.94792 0.95911 0.97477 1.00577 1.03055 1.04131 1.04666 1.09348 1.09948 1.11965 1.12191 1.16635 1.19873 1.24862 1.25996 1.31645 1.37447 1.46138 1.47750 1.56774 1.65250 1.71389 22.23447 22.38300 22.46431 22.50681 22.53638 22.55503 22.56368 22.60701 22.63513 22.65635 22.67010 22.71766 22.75775 22.76286 41.45030 41.53335 41.53642 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O C C C C C C C C C C C C C C H H H H H H H H H H -0.217332 -0.439386 -0.242210 0.314026 0.294558 0.010161 -0.360519 -0.355590 0.252375 -0.333206 -0.354552 -0.365680 -0.356388 -0.235206 -0.230292 -0.227652 0.112913 0.272578 0.277016 0.278139 0.275547 0.265685 0.273070 0.233898 0.235197 0.235355 0.387494 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O C C C C C C C C C C C C C C -0.217332 -0.051891 -0.242210 0.314026 0.294558 0.010161 -0.087940 -0.078574 0.252375 -0.055066 -0.079005 -0.099995 -0.083318 -0.001309 0.004904 0.007703 0.112913 0.00000 -6.72446419e-01 -1.63051555e+00 -1.03795984e-01 2.60897161e+02 4.88075549e+00 1.55858082e+02 1.35082910e+01 4.50567076e-01 8.24699250e+01 -5.3952 -0.0004 0.0004 0.0007 3.4835 7.2791 36.7486 52.4666 55.9405 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.7215 52.4635 55.9315 83.3325 104.9527 158.5996 166.2529 234.0282 250.3791 254.4331 350.6324 401.0127 410.5846 412.9608 447.9647 454.8022 490.2890 562.3200 594.4115 612.8386 614.0810 628.8858 672.5338 681.2677 699.9328 707.1388 760.5709 769.7361 806.5704 859.4956 871.3952 885.3810 917.0459 948.9603 987.8724 988.8687 997.7862 1001.7632 1005.9698 1007.1544 1023.5604 1027.3927 1084.6396 1119.0590 1144.5023 1154.6434 1175.2530 1187.8771 1196.1297 1280.5252 1303.8055 1319.0334 1322.2933 1378.2221 1384.0372 1407.6881 1433.7181 1476.8870 1492.2587 1533.3194 1570.8446 1587.0631 1607.8508 1616.6452 1644.6496 3129.4151 3138.3025 3148.6793 3152.6711 3152.8652 3158.9155 3169.6582 3170.9617 3180.0959 3533.5143 6.1651 5.1059 6.5656 5.4294 6.0350 6.2815 6.3608 6.5887 5.6926 6.1786 7.7146 2.8271 3.6370 3.4659 4.0892 5.6235 5.8928 3.9864 1.3980 4.7272 5.9989 6.7335 4.4376 5.2780 2.9072 1.6988 4.1218 3.5204 2.8775 1.2727 1.2593 1.8261 4.6835 1.4852 1.3874 5.9413 1.3686 4.4535 1.3652 1.3921 2.6754 2.1818 1.5849 1.3753 2.5538 2.0308 1.0578 1.1248 1.1849 3.6040 1.3763 1.3677 2.5846 6.1129 8.6038 3.7801 2.2659 2.2422 2.5688 10.0118 7.4032 6.4298 6.0420 6.2907 8.7876 1.0852 1.0881 1.0922 1.0887 1.0894 1.0961 1.1014 1.0968 1.0961 1.0642 0.0049 0.0083 0.0121 0.0222 0.0392 0.0931 0.1036 0.2126 0.2103 0.2357 0.5588 0.2679 0.3612 0.3482 0.4835 0.6853 0.8346 0.7427 0.2910 1.0460 1.3328 1.5691 1.1826 1.4433 0.8392 0.5005 1.4048 1.2289 1.1029 0.5539 0.5634 0.8434 2.3206 0.7880 0.7977 3.4230 0.8028 2.6332 0.8140 0.8320 1.6515 1.3569 1.0985 1.0147 1.9709 1.5952 0.8608 0.9352 0.9989 3.4819 1.3784 1.4020 2.6625 6.8412 9.7104 4.4133 2.7442 2.8816 3.3703 13.8684 10.7631 9.5419 9.2029 9.6868 14.0044 6.2614 6.3141 6.3799 6.3757 6.3807 6.4443 6.5194 6.4976 6.5311 7.8287 0.0916 0.4812 0.3411 1.8002 1.5306 0.8210 1.8610 1.4447 3.4565 4.1946 1.0690 0.5495 7.0812 6.8005 15.1769 28.8375 2.4158 21.4614 88.1692 10.8613 2.4231 0.6847 25.0578 27.6075 24.5739 165.4374 9.4971 10.1721 6.5682 8.2299 2.2779 41.7585 60.0823 4.8954 4.4125 3.5279 2.8706 191.7217 2.0976 8.5310 71.5818 40.5404 8.5979 7.3730 48.8560 65.2353 0.2574 28.8085 2.9830 363.6910 35.0169 14.9915 66.0528 0.7243 2.0993 25.6856 17.4574 1.0309 19.2191 118.5416 45.4194 13.0743 19.7326 7.6047 296.8280 0.4710 4.9042 21.7916 0.5980 0.2479 17.5716 23.2814 1.7678 1.0120 53.0993 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.01 0.00 -0.18 0.02 0.04 -0.06 -0.06 -0.11 0.30 0.00 0.02 -0.13 0.01 0.00 -0.05 -0.01 0.01 -0.13 0.02 0.07 -0.22 -0.03 -0.02 0.00 -0.01 0.00 -0.01 0.02 0.06 -0.17 -0.04 -0.04 0.07 0.09 -0.02 -0.10 -0.06 0.02 0.11 0.10 -0.02 0.01 -0.05 0.02 0.22 0.03 0.00 0.17 -0.02 -0.03 0.10 0.05 0.11 -0.32 -0.05 -0.05 0.07 0.05 0.10 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